N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide

C20H26F3N5O — CID 111741192

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(C(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H26F3N5O/c1-3-24-19(28-9-7-15(14-28)16-12-26-27(2)13-16)25-8-10-29-18-6-4-5-17(11-18)20(21,22)23/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,24,25)
InChIKeyCXNMVKQABDTVDX-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.27
Rot. Bonds6

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111741192) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide
PubChem CID111741192
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(C(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H26F3N5O/c1-3-24-19(28-9-7-15(14-28)16-12-26-27(2)13-16)25-8-10-29-18-6-4-5-17(11-18)20(21,22)23/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,24,25)
InChIKeyCXNMVKQABDTVDX-UHFFFAOYSA-N
XLogP3.27
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996003
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741616
N-ethyl-N'-[2-(2-methylphenoxy)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742755
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741586
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742747
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742022
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742108
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131
2-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111741755
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740965
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743602

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide (CID 111741192) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCOc1cccc(C(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is CXNMVKQABDTVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-3-24-19(28-9-7-15(14-28)16-12-26-27(2)13-16)25-8-10-29-18-6-4-5-17(11-18)20(21,22)23/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 409.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).